3-[(1-hydroxy-1-phenylpropan-2-yl)-(3-phenylpropyl)amino]-1-phenylpropan-1-one

C27H31NO2 — CID 110176523

IUPAC3-[(1-hydroxy-1-phenylpropan-2-yl)-(3-phenylpropyl)amino]-1-phenylpropan-1-one
SMILESCC(C(O)c1ccccc1)N(CCCc1ccccc1)CCC(=O)c1ccccc1
InChIInChI=1S/C27H31NO2/c1-22(27(30)25-17-9-4-10-18-25)28(20-11-14-23-12-5-2-6-13-23)21-19-26(29)24-15-7-3-8-16-24/h2-10,12-13,15-18,22,27,30H,11,14,19-21H2,1H3
InChIKeyYBKMRFDCDFVUOW-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.32
Rot. Bonds11

About 3-[(1-hydroxy-1-phenylpropan-2-yl)-(3-phenylpropyl)amino]-1-phenylpropan-1-one

3-[(1-hydroxy-1-phenylpropan-2-yl)-(3-phenylpropyl)amino]-1-phenylpropan-1-one (PubChem CID 110176523) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is 3-[(1-hydroxy-1-phenylpropan-2-yl)-(3-phenylpropyl)amino]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[(1-hydroxy-1-phenylpropan-2-yl)-(3-phenylpropyl)amino]-1-phenylpropan-1-one
PubChem CID110176523
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Name3-[(1-hydroxy-1-phenylpropan-2-yl)-(3-phenylpropyl)amino]-1-phenylpropan-1-one
SMILESCC(C(O)c1ccccc1)N(CCCc1ccccc1)CCC(=O)c1ccccc1
InChIInChI=1S/C27H31NO2/c1-22(27(30)25-17-9-4-10-18-25)28(20-11-14-23-12-5-2-6-13-23)21-19-26(29)24-15-7-3-8-16-24/h2-10,12-13,15-18,22,27,30H,11,14,19-21H2,1H3
InChIKeyYBKMRFDCDFVUOW-UHFFFAOYSA-N
XLogP5.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2S)-2-(dibutylamino)-1-phenylpropan-1-ol
CID 14112556
(1S)-2-(dibutylamino)-1-phenylpropan-1-ol
CID 70156546
(1R,2S)-2-(dibutylamino)-1-phenylpropan-1-ol;hydrochloride
CID 169438778
3-[butan-2-yl(3-phenylpropyl)amino]propanoic acid
CID 82329035
(1S,2R)-2-(dipropylamino)-1-phenylpropan-1-ol
CID 11118019
(1S,2S)-2-(dibenzylamino)-1-phenylpropan-1-ol
CID 11484349
3-[2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoic acid
CID 164666862
3-[hydroxy(phenyl)methyl]-6-phenylhexan-2-one
CID 139254931
3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-phenylpropan-1-one
CID 122190791
3-[ethyl(3-phenylpropyl)amino]butanoic acid
CID 62826742
5-hydroxy-1-phenylhexane-1,4-dione
CID 102259650
1,6-diphenylhexane-1,4-dione
CID 70896086

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-1-phenylpropan-2-yl)-(3-phenylpropyl)amino]-1-phenylpropan-1-one?
The IUPAC name of 3-[(1-hydroxy-1-phenylpropan-2-yl)-(3-phenylpropyl)amino]-1-phenylpropan-1-one (CID 110176523) is 3-[(1-hydroxy-1-phenylpropan-2-yl)-(3-phenylpropyl)amino]-1-phenylpropan-1-one.
What is the SMILES notation for 3-[(1-hydroxy-1-phenylpropan-2-yl)-(3-phenylpropyl)amino]-1-phenylpropan-1-one?
The canonical SMILES for 3-[(1-hydroxy-1-phenylpropan-2-yl)-(3-phenylpropyl)amino]-1-phenylpropan-1-one is CC(C(O)c1ccccc1)N(CCCc1ccccc1)CCC(=O)c1ccccc1.
What is the InChIKey of 3-[(1-hydroxy-1-phenylpropan-2-yl)-(3-phenylpropyl)amino]-1-phenylpropan-1-one?
The InChIKey is YBKMRFDCDFVUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO2/c1-22(27(30)25-17-9-4-10-18-25)28(20-11-14-23-12-5-2-6-13-23)21-19-26(29)24-15-7-3-8-16-24/h2-10,12-13,15-18,22,27,30H,11,14,19-21H2,1H3.
What are the key properties of 3-[(1-hydroxy-1-phenylpropan-2-yl)-(3-phenylpropyl)amino]-1-phenylpropan-1-one?
3-[(1-hydroxy-1-phenylpropan-2-yl)-(3-phenylpropyl)amino]-1-phenylpropan-1-one has a molecular weight of 401.55 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-1-phenylpropan-2-yl)-(3-phenylpropyl)amino]-1-phenylpropan-1-one is sourced from PubChem (CID 110176523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).